N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 783497
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(C(=O)NCC2CN(Cc3nc[nH]c3)CCC2)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCC1CCCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C17H24N6O/c1-18-16-15(5-2-6-20-16)17(24)21-8-13-4-3-7-23(10-13)11-14-9-19-12-22-14/h2,5-6,9,12-13H,3-4,7-8,10-11H2,1H3,(H,18,20)(H,19,22)(H,21,24)
• InChIKey: BJCZIYQPKLWDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.889675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3019357
• LogD (pH = 7.4): 0.39106044
• Log P: 0.763564
• 摩尔折射率: 95.599 cm^3
• 极化性: 35.347195 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.74
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6